1-(2-methoxyethyl)-3-(2-methylpropyl)-8-(thian-4-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 702813
• 分子式: C19H33N3O3S
• 平均质量: 383.54862
• 单一同位素质量: 383.22426293
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C1CCSCC1)CCOC)CC(C)C
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)C1CCSCC1)CC(C)C
• InChI: InChI=1S/C19H33N3O3S/c1-15(2)14-21-17(23)19(22(18(21)24)10-11-25-3)6-8-20(9-7-19)16-4-12-26-13-5-16/h15-16H,4-14H2,1-3H3
• InChIKey: KUUWFXZMZSWGMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-3-(2-methylpropyl)-8-(thian-4-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(2-methoxyethyl)-3-(2-methylpropyl)-8-(thian-4-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-isobutyl-1-(2-methoxyethyl)-8-(tetrahydro-2H-thiopyran-4-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.1020782
• LogD (pH = 7.4): -0.8810217
• Log P: 1.3020729
• 摩尔折射率: 105.5712 cm^3
• 极化性: 41.25175 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.19
• LOG S: -2.58
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4